(3S,4S)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 341980
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)n(ncc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H21N3O2/c1-22-18(8-10-21-22)20(25)23-11-9-17(19(24)13-23)16-7-6-14-4-2-3-5-15(14)12-16/h2-8,10,12,17,19,24H,9,11,13H2,1H3/t17-,19+/m0/s1
• InChIKey: SURJPJCBPMRFLY-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2-methylpyrazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.461416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8828007
• LogD (pH = 7.4): 1.8828152
• Log P: 1.8828155
• 摩尔折射率: 108.231 cm^3
• 极化性: 37.93447 Å^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.14